Photodissociation, Recombination, and Vibrational Relaxationin Molecular Cluster Ions

在化学系理论与计算化学计划的这个项目中，正在进行研究，以阐明嵌入分子簇中的双原子负离子的光解离、双原子重组和振动弛豫的机制。这些离子包括被二氧化碳分子溶解的双原子卤素阴离子。将电子转移理论的方法与分子动力学模拟相结合，研究电荷局域化与溶剂化的相互作用。气相中的分子离子可以被周围的中性分子“溶剂化”，就像水溶液中的金属离子被水分子“溶剂化”一样。在这项研究中，理论和计算方法被用来表征这种星团及其与光的相互作用。

In this project in the Theoretical and Computational Chemistry Program of the Division of Chemistry, investigations are being carried out to elucidate the mechanisms of photodissociation, geminate recombination, and vibrational relaxation of diatomic negative ions imbedded within molecular clusters. These ions include diatomic halogen anions solvated by carbon dioxide molecules. The methods of electron transfer theory are being combined with molecular dynamics simulations to study the interplay between charge localization and solvation. %%% Molecular ions in the gas-phase can become "solvated" by surrounding neutral molecules in much the same way as metal ions become "solvated" by water molecules in aqueous solution. In this study theoretical and computational methods are being used to characterize such clusters and their interactions with light.